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Chemical Theory and Computation

  1. Journal article
  2. Published

    f-Orbital covalency in the actinocenes (An = Th-Cm): multiconfigurational studies and topological analysis

    Kerridge, A., 2014, In : RSC Advances. 4, 24, p. 12078-12086 9 p.

    Research output: Contribution to journalJournal article

  3. Published

    Effect of natural sunflower oil and its components on the skin permeability to water and some drugs

    Ghonaim, H. M., Noro, M. G. & Anwar, J., 2014, In : International Journal of Pharmacy and Pharmaceutical Sciences. 6, Supplement 1, p. 630-636 7 p.

    Research output: Contribution to journalJournal article

  4. Published

    Novel self-assembled 2D networks based on zinc metal ion co-ordination: synthesis and comparative study with 3D networks

    Rajwar, D., Liu, X., Lim, Z. B., Cho, S. J., Chen, S., Thomas, J. M. H., Trewin, A., Lam, Y. M., Sum, T. C. & Grimsdale, A. C., 2014, In : RSC Advances. 4, 34, p. 17680-17693 14 p.

    Research output: Contribution to journalJournal article

  5. Published

    Optical excitation of MgO nanoparticles: a computational perspective

    Wobbe, M. C. C., Kerridge, A. & Zwijnenburg, M. A., 2014, In : Physical Chemistry Chemical Physics. 16, 40, p. 22052-22061 10 p.

    Research output: Contribution to journalJournal article

  6. Published

    Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study

    Kerridge, A., 14/12/2013, In : Dalton Transactions. 42, 46, p. 16428-16436 9 p.

    Research output: Contribution to journalJournal article

  7. Published

    Assessment of tuning methods for enforcing approximate energy linearity in range-separated hybrid functionals

    Gledhill, J., Peach, M. & Tozer, D. J., 8/10/2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4414-4420 7 p.

    Research output: Contribution to journalJournal article

  8. Published

    Nanocrystal preparation: low-energy precipitation method revisited

    Khan, S., de Matas, M., Jiwen, Z. & Anwar, J., 2/05/2013, In : Crystal Growth and Design. 13, 7, p. 2766-2777 12 p.

    Research output: Contribution to journalJournal article

  9. Published

    Emission spectroscopy of uranium(IV) compounds: a combined synthetic, spectroscopic and computational study

    Hashem, E., Swinburne, A. N., Schulzke, C., Evans, R. C., Platts, J. A., Kerridge, A., Natrajan, L. S. & Baker, R. J., 7/04/2013, In : RSC Advances. 3, 13, p. 4350-4361 12 p.

    Research output: Contribution to journalJournal article

  10. Published

    A RASSCF study of free base, magnesium and zinc porphyrins: accuracy versus efficiency

    Kerridge, A., 14/02/2013, In : Physical Chemistry Chemical Physics. 15, 6, p. 2197-2209 13 p.

    Research output: Contribution to journalJournal article

  11. Published

    Breaching the skin barrier - Insights from molecular simulation of model membranes

    Notman, R. & Anwar, J., 02/2013, In : Advanced Drug Delivery Reviews. 65, 2, p. 237-250 14 p.

    Research output: Contribution to journalJournal article

  12. Published

    Collective displacements in a molecular crystal polymorphic transformation

    Zahn, D. & Anwar, J., 2013, In : RSC Advances. 31, p. 12810-12815 6 p.

    Research output: Contribution to journalJournal article

  13. Published

    On the triplet instability in TDDFT

    Peach, M., Tozer, D. J. & Warner, N., 2013, In : Molecular Physics. 111, 9-11, p. 1271-1274 4 p.

    Research output: Contribution to journalJournal article

  14. Published

    Syntheses, structures, and comparison of the photophysical properties of cyclometalated iridium complexes containing the isomeric 1- and 2-(2′-pyridyl)pyrene ligands

    Edkins, R., Fucke, K., Peach, M., Crawford, A., Marder, T. & Beeby, A., 2013, In : Inorganic Chemistry. 52, 17, p. 9842-9860 19 p.

    Research output: Contribution to journalJournal article

  15. Published

    Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids

    Jiang, S., Jelfs, K., Holden, D., Hasell, T., Chong, S., Haranczyk, M., Trewin, A. & Cooper, A., 2013, In : Journal of the American Chemical Society. 135, 47, p. 17818-17830 13 p.

    Research output: Contribution to journalJournal article

  16. Published

    Soluble conjugated microporous polymers

    Cheng, G., Hasell, T., Trewin, A., Adams, D. J. & Cooper, A. I., 14/12/2012, In : Angewandte Chemie International Edition. 51, 51, p. 12727-12731 5 p.

    Research output: Contribution to journalJournal article

  17. Published

    Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

    Peach, M. J. G. & Tozer, D. J., 4/10/2012, In : Journal of Physical Chemistry A. 116, 39, p. 9783-9789 7 p.

    Research output: Contribution to journalJournal article

  18. Published

    The Human Skin Barrier Is Organized as Stacked Bilayers of Fully Extended Ceramides with Cholesterol Molecules Associated with the Ceramide Sphingoid Moiety

    Iwai, I., Han, H., den Hollander, L., Svensson, S., Oefverstedt, L-G., Anwar, J., Brewer, J., Bloksgaard, M., Laloeuf, A., Nosek, D., Masich, S., Bagatolli, L. A., Skoglund, U. & Norlen, L., 09/2012, In : Journal of Investigative Dermatology. 132, 9, p. 2215-2225 11 p.

    Research output: Contribution to journalJournal article

  19. Published

    Bespoke force field for simulating the molecular dynamics of porous organic cages

    Holden, D., Jelfs, K. E., Cooper, A. I., Trewin, A. & Willock, D. J., 9/08/2012, In : The Journal of Physical Chemistry C. 116, 31, p. 16639-16651 13 p.

    Research output: Contribution to journalJournal article

  20. Published

    Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions

    Davidchack, R. L., Handal, R., Anwar, J. & Brukhno, A. V., 07/2012, In : Journal of Chemical Theory and Computation. 8, 7, p. 2383-2390 8 p.

    Research output: Contribution to journalJournal article

  21. Published

    On the evaluation of the non-interacting kinetic energy in density functional theory

    Peach, M. J. G., Griffiths, D. G. J. & Tozer, D. J., 14/04/2012, In : Journal of Chemical Physics. 136, 14, 7 p., ARTN 144101.

    Research output: Contribution to journalJournal article

  22. Published

    New 3D supramolecular Zn(II)-coordinated self-assembled organic networks

    Lim, Z. B., Li, H., Sun, S., Lek, J. Y., Trewin, A., Lam, Y. M. & Grimsdale, A. C., 7/04/2012, In : Journal of Materials Chemistry. 22, 13, p. 6218-6231 14 p.

    Research output: Contribution to journalJournal article

  23. Published

    Structure of ice crystallized from supercooled water

    Malkin, T. L., Murray, B. J., Brukhno, A. V., Anwar, J. & Salzmann, C. G., 6/03/2012, In : Proceedings of the National Academy of Sciences of the United States of America. 109, 10, p. 4021-4021 1 p.

    Research output: Contribution to journalJournal article

  24. Published

    Prediction of the Mechanical Behaviour of Crystalline Solids

    Shariare, M. H., Leusen, F. J. J., de Matas, M., York, P. & Anwar, J., 01/2012, In : Pharmaceutical Research. 29, 1, p. 319-331 13 p.

    Research output: Contribution to journalJournal article

  25. Published

    A new water... Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form

    Fucke, K., Peach, M. J. G., Howard, J. A. K. & Steed, J. W., 2012, In : Chemical Communications. 48, 79, p. 9822-9824 3 p.

    Research output: Contribution to journalJournal article

  26. Editorial
  27. Published

    Density functional theory and its applications

    Tozer, D. J. & Peach, M. J. G., 28/07/2014, In : Physical Chemistry Chemical Physics. 16, 28, p. 14333 1 p.

    Research output: Contribution to journalEditorial

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